CID 157413009

C10H23KN2O9P — CID 157413009

IUPAC—
SMILESC[N+](C)(C)C[C@H](O)CC(=O)[O-].N[C@@H](COP(=O)(O)O)C(=O)O.[K]
InChIInChI=1S/C7H15NO3.C3H8NO6P.K/c1-8(2,3)5-6(9)4-7(10)11;4-2(3(5)6)1-10-11(7,8)9;/h6,9H,4-5H2,1-3H3;2H,1,4H2,(H,5,6)(H2,7,8,9);/t6-;2-;/m10./s1
InChIKeyBOMXVEOYHQMLAY-XCFYDNNVSA-N
MW385.37 g/mol
LogP-3.68
Rot. Bonds8

About CID 157413009

CID 157413009 (PubChem CID 157413009) has the molecular formula C10H23KN2O9P and a molecular weight of 385.37 g/mol.

Molecular Properties

Compound NameCID 157413009
PubChem CID157413009
Molecular FormulaC10H23KN2O9P
Molecular Weight385.37 g/mol
Exact Mass385.08
IUPAC Name—
SMILESC[N+](C)(C)C[C@H](O)CC(=O)[O-].N[C@@H](COP(=O)(O)O)C(=O)O.[K]
InChIInChI=1S/C7H15NO3.C3H8NO6P.K/c1-8(2,3)5-6(9)4-7(10)11;4-2(3(5)6)1-10-11(7,8)9;/h6,9H,4-5H2,1-3H3;2H,1,4H2,(H,5,6)(H2,7,8,9);/t6-;2-;/m10./s1
InChIKeyBOMXVEOYHQMLAY-XCFYDNNVSA-N
XLogP-3.68
TPSA190.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 5-3.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol
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(2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 87324443
dipotassium;(2S)-2-aminobutanedioate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 131716200
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972
acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 87549986
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CID 87307948
2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid
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CID 155352070
(3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate
CID 57347276
2-amino-3-hydroxy-4-phosphonooxybutanoic acid
CID 1007
1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 87426117

Frequently Asked Questions

What is the IUPAC name of CID 157413009?
The IUPAC name of CID 157413009 (CID 157413009) is not available.
What is the SMILES notation for CID 157413009?
The canonical SMILES for CID 157413009 is C[N+](C)(C)C[C@H](O)CC(=O)[O-].N[C@@H](COP(=O)(O)O)C(=O)O.[K].
What is the InChIKey of CID 157413009?
The InChIKey is BOMXVEOYHQMLAY-XCFYDNNVSA-N. The full InChI is InChI=1S/C7H15NO3.C3H8NO6P.K/c1-8(2,3)5-6(9)4-7(10)11;4-2(3(5)6)1-10-11(7,8)9;/h6,9H,4-5H2,1-3H3;2H,1,4H2,(H,5,6)(H2,7,8,9);/t6-;2-;/m10./s1.
What are the key properties of CID 157413009?
CID 157413009 has a molecular weight of 385.37 g/mol, XLogP of -3.68, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157413009 is sourced from PubChem (CID 157413009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).